7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid

C24H32O3 — CID 54366013

About 7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid

7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 54366013) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

• Compound Name: 7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
• PubChem CID: 54366013
• Molecular Formula: C24H32O3
• Molecular Weight: 368.52 g/mol
• Exact Mass: 368.24
• IUPAC Name: 7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
• SMILES: COc1cc2c(cc1C(C)=CC=CC(C)=CC(=O)O)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C24H32O3/c1-16(13-22(25)26)9-8-10-17(2)18-14-19-20(15-21(18)27-7)24(5,6)12-11-23(19,3)4/h8-10,13-15H,11-12H2,1-7H3,(H,25,26)
• InChIKey: UPVFFMLTSPBEBW-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.52
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid?

The IUPAC name of 7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid (CID 54366013) is 7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid.

What is the SMILES notation for 7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid?

The canonical SMILES for 7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid is COc1cc2c(cc1C(C)=CC=CC(C)=CC(=O)O)C(C)(C)CCC2(C)C.

What is the InChIKey of 7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid?

The InChIKey is UPVFFMLTSPBEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-16(13-22(25)26)9-8-10-17(2)18-14-19-20(15-21(18)27-7)24(5,6)12-11-23(19,3)4/h8-10,13-15H,11-12H2,1-7H3,(H,25,26).

What are the key properties of 7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid?

7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 368.52 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 54366013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).